N-(3-chloro-4-methoxyphenyl)-6-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine

C20H25ClN6O — CID 27602542

IUPACN-(3-chloro-4-methoxyphenyl)-6-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCOc1ccc(Nc2nc(N3C[C@H](C)C[C@H](C)C3)nc3c2cnn3C)cc1Cl
InChIInChI=1S/C20H25ClN6O/c1-12-7-13(2)11-27(10-12)20-24-18(15-9-22-26(3)19(15)25-20)23-14-5-6-17(28-4)16(21)8-14/h5-6,8-9,12-13H,7,10-11H2,1-4H3,(H,23,24,25)/t12-,13+
InChIKeyCONZWWCJULBNIH-BETUJISGSA-N
MW400.91 g/mol
LogP4.25
Rot. Bonds4

About N-(3-chloro-4-methoxyphenyl)-6-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine

N-(3-chloro-4-methoxyphenyl)-6-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 27602542) has the molecular formula C20H25ClN6O and a molecular weight of 400.91 g/mol. Its IUPAC name is N-(3-chloro-4-methoxyphenyl)-6-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(3-chloro-4-methoxyphenyl)-6-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID27602542
Molecular FormulaC20H25ClN6O
Molecular Weight400.91 g/mol
Exact Mass400.18
IUPAC NameN-(3-chloro-4-methoxyphenyl)-6-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCOc1ccc(Nc2nc(N3C[C@H](C)C[C@H](C)C3)nc3c2cnn3C)cc1Cl
InChIInChI=1S/C20H25ClN6O/c1-12-7-13(2)11-27(10-12)20-24-18(15-9-22-26(3)19(15)25-20)23-14-5-6-17(28-4)16(21)8-14/h5-6,8-9,12-13H,7,10-11H2,1-4H3,(H,23,24,25)/t12-,13+
InChIKeyCONZWWCJULBNIH-BETUJISGSA-N
XLogP4.25
TPSA68.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.91
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(3-chloro-4-methoxyphenyl)-6-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methoxyphenyl)-6-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of N-(3-chloro-4-methoxyphenyl)-6-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine (CID 27602542) is N-(3-chloro-4-methoxyphenyl)-6-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-(3-chloro-4-methoxyphenyl)-6-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for N-(3-chloro-4-methoxyphenyl)-6-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine is COc1ccc(Nc2nc(N3C[C@H](C)C[C@H](C)C3)nc3c2cnn3C)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methoxyphenyl)-6-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is CONZWWCJULBNIH-BETUJISGSA-N. The full InChI is InChI=1S/C20H25ClN6O/c1-12-7-13(2)11-27(10-12)20-24-18(15-9-22-26(3)19(15)25-20)23-14-5-6-17(28-4)16(21)8-14/h5-6,8-9,12-13H,7,10-11H2,1-4H3,(H,23,24,25)/t12-,13+.
What are the key properties of N-(3-chloro-4-methoxyphenyl)-6-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine?
N-(3-chloro-4-methoxyphenyl)-6-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 400.91 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methoxyphenyl)-6-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 27602542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).